CID 91042

23905-02-4

Structural Information

Molecular Formula
C26H29ClN2OS
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CCSC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H29ClN2OS/c1-30-25-13-11-24(12-14-25)29-17-15-28(16-18-29)19-20-31-26(21-5-3-2-4-6-21)22-7-9-23(27)10-8-22/h2-14,26H,15-20H2,1H3
InChIKey
DFPLEKCYDRKWII-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(4-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1689 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17618 207.4
[M+Na]+ 475.15812 211.6
[M-H]- 451.16162 215.3
[M+NH4]+ 470.20272 213.8
[M+K]+ 491.13206 203.1
[M+H-H2O]+ 435.16616 195.4
[M+HCOO]- 497.16710 213.1
[M+CH3COO]- 511.18275 213.8
[M+Na-2H]- 473.14357 205.1
[M]+ 452.16835 208.1
[M]- 452.16945 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.